data_DUG # _chem_comp.id DUG _chem_comp.name "(3-chloro-4-fluorophenoxy)acetaldehyde" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H6 Cl F O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-07 _chem_comp.pdbx_modified_date 2024-09-27 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 204.583 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DUG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6B9L _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_pcm Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal DUG F F1 F 0 1 N N N N N N -17.292 36.773 -38.660 -3.560 1.457 0.001 F DUG 1 DUG C02 C1 C 0 1 Y N N N N N -17.759 36.370 -37.411 -2.293 0.987 0.001 C02 DUG 2 DUG C03 C2 C 0 1 Y N N N N N -17.864 37.298 -36.372 -2.062 -0.380 0.001 C03 DUG 3 DUG CL CL1 CL 0 0 N N N N N N -17.397 39.002 -36.649 -3.399 -1.487 -0.001 CL DUG 4 DUG C05 C3 C 0 1 Y N N N N N -18.343 36.885 -35.093 -0.766 -0.861 0.000 C05 DUG 5 DUG C06 C4 C 0 1 Y N N N N N -18.703 35.563 -34.882 0.302 0.024 0.001 C06 DUG 6 DUG O07 O1 O 0 1 N N N N N N -19.178 35.152 -33.614 1.577 -0.448 0.000 O07 DUG 7 DUG C08 C5 C 0 1 N N N N N N -20.589 35.239 -33.481 2.627 0.521 0.001 C08 DUG 8 DUG C09 C6 C 0 1 N N N N Y Y -20.942 35.170 -31.998 3.960 -0.183 -0.000 C09 DUG 9 DUG O10 O2 O 0 1 N N N N Y Y -21.947 35.687 -31.596 4.005 -1.390 -0.001 O10 DUG 10 DUG C11 C7 C 0 1 Y N N N N N -18.597 34.631 -35.928 0.068 1.391 0.001 C11 DUG 11 DUG C12 C8 C 0 1 Y N N N N N -18.121 35.044 -37.201 -1.228 1.870 -0.004 C12 DUG 12 DUG H1 H1 H 0 1 N N N N N N -18.425 37.602 -34.290 -0.585 -1.926 0.000 H1 DUG 13 DUG H2 H2 H 0 1 N N N N N N -20.943 36.191 -33.903 2.546 1.146 -0.889 H2 DUG 14 DUG H3 H3 H 0 1 N N N N N N -21.064 34.403 -34.015 2.546 1.144 0.891 H3 DUG 15 DUG H5 H5 H 0 1 N N N N N N -18.877 33.601 -35.764 0.899 2.081 0.002 H5 DUG 16 DUG H6 H6 H 0 1 N N N N N N -18.040 34.328 -38.006 -1.410 2.935 -0.008 H6 DUG 17 DUG OXT OXT O 0 1 N Y N N Y Y ? ? ? 5.096 0.531 0.000 O1 DUG 18 DUG HXT HXT H 0 1 N Y N N Y Y ? ? ? 5.926 0.036 -0.000 H4 DUG 19 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal DUG F C02 SING N N 1 DUG C02 C12 DOUB Y N 2 DUG C02 C03 SING Y N 3 DUG C12 C11 SING Y N 4 DUG CL C03 SING N N 5 DUG C03 C05 DOUB Y N 6 DUG C11 C06 DOUB Y N 7 DUG C05 C06 SING Y N 8 DUG C06 O07 SING N N 9 DUG O07 C08 SING N N 10 DUG C08 C09 SING N N 11 DUG C09 O10 DOUB N N 12 DUG C05 H1 SING N N 13 DUG C08 H2 SING N N 14 DUG C08 H3 SING N N 15 DUG C11 H5 SING N N 16 DUG C12 H6 SING N N 17 DUG C09 OXT SING N N 18 DUG OXT HXT SING N N 19 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor DUG SMILES ACDLabs 12.01 "Fc1ccc(cc1Cl)OCC=O" DUG InChI InChI 1.06 "InChI=1S/C8H6ClFO3/c9-6-3-5(1-2-7(6)10)13-4-8(11)12/h1-3H,4H2,(H,11,12)" DUG InChIKey InChI 1.06 JHDKSQRVPAURMA-UHFFFAOYSA-N DUG SMILES_CANONICAL CACTVS 3.385 "OC(=O)COc1ccc(F)c(Cl)c1" DUG SMILES CACTVS 3.385 "OC(=O)COc1ccc(F)c(Cl)c1" DUG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1OCC(=O)O)Cl)F" DUG SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1OCC(=O)O)Cl)F" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier DUG "SYSTEMATIC NAME" ACDLabs 12.01 "(3-chloro-4-fluorophenoxy)acetaldehyde" DUG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(3-chloranyl-4-fluoranyl-phenoxy)ethanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DUG "Create component" 2017-11-07 RCSB DUG "Initial release" 2018-10-17 RCSB DUG "Modify backbone" 2023-11-03 PDBE DUG "Other modification" 2024-06-28 PDBE DUG "Modify PCM" 2024-09-27 PDBE # _pdbx_chem_comp_pcm.pcm_id 1 _pdbx_chem_comp_pcm.comp_id DUG _pdbx_chem_comp_pcm.modified_residue_id ? _pdbx_chem_comp_pcm.type None _pdbx_chem_comp_pcm.category "Non-standard residue" _pdbx_chem_comp_pcm.position "Amino-acid side chain and backbone" _pdbx_chem_comp_pcm.polypeptide_position N-terminal _pdbx_chem_comp_pcm.comp_id_linking_atom ? _pdbx_chem_comp_pcm.modified_residue_id_linking_atom ? _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession ? _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession ? #